MMsINC Database Search


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MMsINC code: MMs01746233

Type: Neutral
Formula: C₁₆H₁₈O₆

SMILES:

O(C)c1cc(cc(-c2cc(cc(OC)c2O)CO)c1O)CO

InChI:

InChI=1/C16H18O6/c1-21-13-5-9(7-17)3-11(15(13)19)12-4-10(8-18)6-14(22-2)16(12)20/h3-6,17-20H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.91 kcal/mol

Physical Properties
Molecular Weight: 306.314 g/mol	logS: -2.73016	SlogP: 2.2994	Reactive groups: 0

Topological Properties
Globularity: 0.127961	Sterimol/B1: 2.40244	Sterimol/B2: 2.89548	Sterimol/B3: 5.3098
Sterimol/B4: 6.95729	Sterimol/L: 13.834

Surface and Volume Properties
Accessible surface: 557.983	Positive charged surface: 435.017	Negative charged surface: 121.838	Volume: 283.125
Hydrophobic surface: 342.96	Hydrophilic surface: 215.023

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.